[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate

C24H41NO6Si — CID 10389865

IUPAC[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21COC(=O)CC#N
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)32(5,6)31-20-10-12-24(17-29-22(26)11-13-25)19(16-20)8-7-9-21(24)30-18-28-15-14-27-4/h10,12,19-21H,7-9,11,14-18H2,1-6H3/t19-,20-,21-,24+/m1/s1
InChIKeyBTARJHGUUJRNAN-CTVDGRRTSA-N
MW467.68 g/mol
LogP4.59
Rot. Bonds11

About [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate

[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate (PubChem CID 10389865) has the molecular formula C24H41NO6Si and a molecular weight of 467.68 g/mol. Its IUPAC name is [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate.

Molecular Properties

Compound Name[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate
PubChem CID10389865
Molecular FormulaC24H41NO6Si
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate
SMILESCOCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21COC(=O)CC#N
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)32(5,6)31-20-10-12-24(17-29-22(26)11-13-25)19(16-20)8-7-9-21(24)30-18-28-15-14-27-4/h10,12,19-21H,7-9,11,14-18H2,1-6H3/t19-,20-,21-,24+/m1/s1
InChIKeyBTARJHGUUJRNAN-CTVDGRRTSA-N
XLogP4.59
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate?
The IUPAC name of [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate (CID 10389865) is [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate.
What is the SMILES notation for [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate?
The canonical SMILES for [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate is COCCOCO[C@@H]1CCC[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]21COC(=O)CC#N.
What is the InChIKey of [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate?
The InChIKey is BTARJHGUUJRNAN-CTVDGRRTSA-N. The full InChI is InChI=1S/C24H41NO6Si/c1-23(2,3)32(5,6)31-20-10-12-24(17-29-22(26)11-13-25)19(16-20)8-7-9-21(24)30-18-28-15-14-27-4/h10,12,19-21H,7-9,11,14-18H2,1-6H3/t19-,20-,21-,24+/m1/s1.
What are the key properties of [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate?
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate has a molecular weight of 467.68 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methyl 2-cyanoacetate is sourced from PubChem (CID 10389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).